3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine

• ChemBase ID: 10562
• Molecular Formular: C10H14BNO2
• Molecular Mass: 191.03466
• Monoisotopic Mass: 191.11175909
• SMILES: c1cncc(c1)B1OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1cccnc1
• InChI: InChI=1S/C10H14BNO2/c1-10(2)7-13-11(14-8-10)9-4-3-5-12-6-9/h3-6H,7-8H2,1-2H3
• InChIKey: QMEKTOQBDDVVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
• IUPAC Traditional name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
• Synonyms: 5,5-Dimethyl-2-(pyridin-3-yl)-1,3,2-dioxaborinane; Pyridine-3-boronic acid, neopentylglycol ester; 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine; Pyridine-3-boronic acid neopentylglycol ester; 5,5-Dimethyl-2-(3-pyridyl)-1,3,2-dioxaborinane; Pyridine-3-boronic acid neopentylglycol ester; 3-Pyridineboronic acid neopentylglycol ester; 吡啶-3-硼酸新戊二醇酯; 3-吡啶硼酸新戊二醇酯

Database IDs

• CAS Number: 845885-86-1
• MDL Number: MFCD03425979
• PubChem SID: 24883211; 160973869
• PubChem CID: 2794717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.757069
• LogD (pH = 7.4): 2.7657876
• Log P: 2.7659
• Molar Refractivity: 49.0669 cm^3
• Polarizability: 21.259169 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96 °C(lit.); 92-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H14BNO2

DETAILS

Sigma Aldrich - 642622

Packaging
1, 5 g in glass bottle